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Bond-order potentials: Theory and implementation
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DOI：10.1103/PhysRevB.53.12694.png)
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摘要
En 中文
The background theory and the details required for implementation of bond-older potentials are presented in a systematic fashion. The theory is an O(N) implementation of tight binding that is naturally parallelizable. Further, it is straightforward to show how the lowest-order approximation to the two-site expansion can reproduce the Tersoff potential. The accuracy of the forces is demonstrated by means of constant-energy molecular dynamics, for which the energy is found to be very well conserved. Thus, the method is both an efficient computational method and a useful analytic tool for the atomistic simulation of materials.
Keyword:
BINDING MOLECULAR-DYNAMICS
ELECTRONIC-STRUCTURE CALCULATIONS
SILICON
PARAMETERS
SURFACES
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期刊
IF:
3.7
论文数:
15.4W
被引数:
41.0W
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